smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1(c2cccc(OC(F)(F)F)c2)CC(=O)C1 ZINC000218412353 398346224 /nfs/dbraw/zinc/34/62/24/398346224.db2.gz QATZYDUBTDPTGE-UHFFFAOYSA-N 0 0 302.248 2.749 10 70 DFIERN O=C1OC2(COC2)[C@H](c2ccccc2)N1c1ccnc(Cl)n1 ZINC000218471711 398345720 /nfs/dbraw/zinc/34/57/20/398345720.db2.gz DXJKIFIEEXRIEZ-LBPRGKRZSA-N 0 0 317.732 2.597 10 70 DFIERN Cc1nc(NC(=O)[C@H]2CC(=O)Nc3ccccc32)cc(C2CC2)n1 ZINC000160251738 197395917 /nfs/dbraw/zinc/39/59/17/197395917.db2.gz MZXWUFIHBBSSDQ-ZDUSSCGKSA-N 0 0 322.368 2.727 10 70 DFIERN Cn1cnc2cc(C(=O)NCC3(C)Cc4ccccc4C3)cnc21 ZINC000161073486 426007892 /nfs/dbraw/zinc/00/78/92/426007892.db2.gz WCYVUVLAPBSJQD-UHFFFAOYSA-N 0 0 320.396 2.503 10 70 DFIERN Brc1cc(Br)nc([C@H]2CCOC2)n1 ZINC000160957494 398974393 /nfs/dbraw/zinc/97/43/93/398974393.db2.gz QOZNUFOXAFXLHR-YFKPBYRVSA-N 0 0 307.973 2.506 10 70 DFIERN Cc1nc(NC(=O)c2ncoc2[C@H]2CCCO2)cc(C2CC2)n1 ZINC000160274235 197397888 /nfs/dbraw/zinc/39/78/88/197397888.db2.gz WYGUCAJVKHYFHB-GFCCVEGCSA-N 0 0 314.345 2.754 10 70 DFIERN O=C(N[C@@H]1CCOC2(CCCC2)C1)c1ncoc1[C@@H]1CCCO1 ZINC000159790767 425967565 /nfs/dbraw/zinc/96/75/65/425967565.db2.gz GWLIBNSDSTYVTQ-OLZOCXBDSA-N 0 0 320.389 2.748 10 70 DFIERN O=C(CCC(=O)N[C@H]1CCc2ccccc21)NC1CCCC1 ZINC000161053554 398974447 /nfs/dbraw/zinc/97/44/47/398974447.db2.gz RFJJCVLMJIYGRL-INIZCTEOSA-N 0 0 300.402 2.629 10 70 DFIERN C[C@@H]1CCC[C@H](CCNC(=O)c2cnc3c(c2)ncn3C)C1 ZINC000160527996 425985214 /nfs/dbraw/zinc/98/52/14/425985214.db2.gz QDIFQMGHRZKYGU-CHWSQXEVSA-N 0 0 300.406 2.915 10 70 DFIERN COC(=O)c1ccc(I)cc1OC(C)C ZINC000218146808 398345822 /nfs/dbraw/zinc/34/58/22/398345822.db2.gz HGGXTHOIKFFIHQ-UHFFFAOYSA-N 0 0 320.126 2.865 10 70 DFIERN CC(C)CC1(CNC(=O)c2cnc3c(c2)ncn3C)CCC1 ZINC000160781951 425997005 /nfs/dbraw/zinc/99/70/05/425997005.db2.gz AGIZAFXIYNIUKK-UHFFFAOYSA-N 0 0 300.406 2.915 10 70 DFIERN Cc1nc2c(nc(C(F)(F)F)cc2C(F)(F)F)n1CCO ZINC000217013980 279114829 /nfs/dbraw/zinc/11/48/29/279114829.db2.gz QEXHDBCAGDPKPC-UHFFFAOYSA-N 0 0 313.201 2.770 10 70 DFIERN CC(C)(C)OC(=O)N1CCN(c2cc(F)c(N)c(F)c2)CC1 ZINC000218129006 398345940 /nfs/dbraw/zinc/34/59/40/398345940.db2.gz ODSHEDAUBVWSJJ-UHFFFAOYSA-N 0 0 313.348 2.604 10 70 DFIERN COC(=O)c1cc(I)cc(Cl)c1F ZINC000160796081 398973384 /nfs/dbraw/zinc/97/33/84/398973384.db2.gz WITSHZOCEKQLSZ-UHFFFAOYSA-N 0 0 314.481 2.870 10 70 DFIERN Cc1nc(NC(=O)c2ncoc2[C@@H]2CCCO2)cc(C2CC2)n1 ZINC000160274101 197396579 /nfs/dbraw/zinc/39/65/79/197396579.db2.gz WYGUCAJVKHYFHB-LBPRGKRZSA-N 0 0 314.345 2.754 10 70 DFIERN Cc1cc(C(=O)Nc2cc(C3CC3)nc(C)n2)c2cnn(C)c2n1 ZINC000159901817 425970262 /nfs/dbraw/zinc/97/02/62/425970262.db2.gz WINDLVRYPYEOEY-UHFFFAOYSA-N 0 0 322.372 2.505 10 70 DFIERN Brc1cc(Br)nc([C@@H]2CCCOC2)n1 ZINC000160975647 398974316 /nfs/dbraw/zinc/97/43/16/398974316.db2.gz UYPDGPZRUJVMJX-ZCFIWIBFSA-N 0 0 322.000 2.896 10 70 DFIERN Brc1cc(Br)nc([C@H]2CCCO2)n1 ZINC000160960612 398974559 /nfs/dbraw/zinc/97/45/59/398974559.db2.gz RLPNQRYHWKFWGA-RXMQYKEDSA-N 0 0 307.973 2.853 10 70 DFIERN Cc1nc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc(C2CC2)n1 ZINC000160251602 197396027 /nfs/dbraw/zinc/39/60/27/197396027.db2.gz MZXWUFIHBBSSDQ-CYBMUJFWSA-N 0 0 322.368 2.727 10 70 DFIERN CCOC(=O)[C@H](Cc1cccc(C)c1)NC(=O)OC(C)(C)C ZINC000217994837 426564907 /nfs/dbraw/zinc/56/49/07/426564907.db2.gz WBBYJZCKJBVWPX-AWEZNQCLSA-N 0 0 307.390 2.994 10 70 DFIERN COc1ccc2cc(Cl)ccc2c1COS(C)(=O)=O ZINC000218378983 398345697 /nfs/dbraw/zinc/34/56/97/398345697.db2.gz GGXXWUMCQDWTCW-UHFFFAOYSA-N 0 0 300.763 2.978 10 70 DFIERN N#Cc1ccc(Cl)c(S(=O)(=O)NC2(C#N)CCCCC2)c1 ZINC000160703506 268099176 /nfs/dbraw/zinc/09/91/76/268099176.db2.gz XLPONDHZWSSYRB-UHFFFAOYSA-N 0 0 323.805 2.716 10 70 DFIERN Cn1nc(-c2ccncc2)c2scc(Br)c2c1=O ZINC000217451507 426563703 /nfs/dbraw/zinc/56/37/03/426563703.db2.gz ZMNYGHVTWOISOM-UHFFFAOYSA-N 0 0 322.187 2.820 10 70 DFIERN CCN(C[C@H](O)c1ccc(C)cc1)C(=O)Cc1ccc(N)cc1 ZINC000160861849 334880229 /nfs/dbraw/zinc/88/02/29/334880229.db2.gz SBJQEMTVUDVLEM-SFHVURJKSA-N 0 0 312.413 2.702 10 70 DFIERN COC(C)(C)c1nc(Br)cc(Br)n1 ZINC000160976486 398974346 /nfs/dbraw/zinc/97/43/46/398974346.db2.gz SKQHREAACIPEAB-UHFFFAOYSA-N 0 0 309.989 2.883 10 70 DFIERN O=C(/C=C/c1ccco1)NC[C@@H]1CCCN(c2nccs2)C1 ZINC000217627369 201519768 /nfs/dbraw/zinc/51/97/68/201519768.db2.gz NGGQFEYYQWEAKX-GFUIURDCSA-N 0 0 317.414 2.782 10 70 DFIERN Cc1nsc(Sc2cc(Br)nc(C)n2)n1 ZINC000160915676 398972726 /nfs/dbraw/zinc/97/27/26/398972726.db2.gz DCSZDTUNDKJMSC-UHFFFAOYSA-N 0 0 303.210 2.859 10 70 DFIERN Brc1cc(Br)nc(C[C@H]2CCCO2)n1 ZINC000160961577 398974715 /nfs/dbraw/zinc/97/47/15/398974715.db2.gz VZKISBVYTZUZET-ZCFIWIBFSA-N 0 0 322.000 2.723 10 70 DFIERN CN1C(=O)CCC12CCC(n1cc(Br)cn1)CC2 ZINC000218491838 398345706 /nfs/dbraw/zinc/34/57/06/398345706.db2.gz JYQRDXLPLASTKZ-UHFFFAOYSA-N 0 0 312.211 2.752 10 70 DFIERN CC(C)(C)OC(=O)N1CC(Oc2ccc3[nH]c(=O)ccc3c2)C1 ZINC000218030612 426566324 /nfs/dbraw/zinc/56/63/24/426566324.db2.gz NNYMYOJJYQRGLO-UHFFFAOYSA-N 0 0 316.357 2.526 10 70 DFIERN Cc1ccc(Br)c(C(=O)N2CCCC[C@H]2CO)c1 ZINC000161206810 518188226 /nfs/dbraw/zinc/18/82/26/518188226.db2.gz XZGGAMYAXDQJSV-NSHDSACASA-N 0 0 312.207 2.745 10 70 DFIERN Nc1ccc(Br)c(N2C(=O)c3ccccc3C2=O)c1 ZINC000159426685 398965150 /nfs/dbraw/zinc/96/51/50/398965150.db2.gz CBXVTDWIWFPFCV-UHFFFAOYSA-N 0 0 317.142 2.832 10 70 DFIERN Brc1cc(Br)nc(N2CCCC2)n1 ZINC000160961868 398974762 /nfs/dbraw/zinc/97/47/62/398974762.db2.gz XPDYINUVBDYJDG-UHFFFAOYSA-N 0 0 306.989 2.602 10 70 DFIERN CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)Cc1ccc(N)cc1 ZINC000160861964 334880492 /nfs/dbraw/zinc/88/04/92/334880492.db2.gz SBJQEMTVUDVLEM-GOSISDBHSA-N 0 0 312.413 2.702 10 70 DFIERN O=C1OC2(COC2)[C@@H](c2ccccc2)N1c1ccnc(Cl)n1 ZINC000218471626 398345677 /nfs/dbraw/zinc/34/56/77/398345677.db2.gz DXJKIFIEEXRIEZ-GFCCVEGCSA-N 0 0 317.732 2.597 10 70 DFIERN C[C@H]1CCC[C@H](CCNC(=O)c2cnc3c(c2)ncn3C)C1 ZINC000160528118 398969801 /nfs/dbraw/zinc/96/98/01/398969801.db2.gz QDIFQMGHRZKYGU-QWHCGFSZSA-N 0 0 300.406 2.915 10 70 DFIERN O=c1oc2cc(I)ccc2n1CCCF ZINC000161159130 398975624 /nfs/dbraw/zinc/97/56/24/398975624.db2.gz PLGSTYCWTIGRPK-UHFFFAOYSA-N 0 0 321.089 2.559 10 70 DFIERN COc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl ZINC000217926749 426565457 /nfs/dbraw/zinc/56/54/57/426565457.db2.gz VWICJPYOBORXTR-UHFFFAOYSA-N 0 0 322.773 2.935 10 70 DFIERN O=C(N[C@H]1CCOC2(CCCC2)C1)c1ncoc1[C@H]1CCCO1 ZINC000159791182 398966725 /nfs/dbraw/zinc/96/67/25/398966725.db2.gz GWLIBNSDSTYVTQ-QWHCGFSZSA-N 0 0 320.389 2.748 10 70 DFIERN CCOC(=O)c1cc2c(nc1C(F)(F)F)n(C)c(=S)n2C ZINC000217018872 276297745 /nfs/dbraw/zinc/29/77/45/276297745.db2.gz AFHPBFBXUVUNMH-UHFFFAOYSA-N 0 0 319.308 2.837 10 70 DFIERN CCOC(=O)c1cc(I)c(C)cc1F ZINC000160795403 398973059 /nfs/dbraw/zinc/97/30/59/398973059.db2.gz SVLUMFHKPTWIML-UHFFFAOYSA-N 0 0 308.090 2.915 10 70 DFIERN Brc1cc(Br)nc([C@@H]2CCOC2)n1 ZINC000160957366 398974366 /nfs/dbraw/zinc/97/43/66/398974366.db2.gz QOZNUFOXAFXLHR-RXMQYKEDSA-N 0 0 307.973 2.506 10 70 DFIERN C#CC[NH2+]Cc1cc(Br)c([O-])c(Br)c1 ZINC000218398837 398345801 /nfs/dbraw/zinc/34/58/01/398345801.db2.gz ZEEHINPKVDHIDE-UHFFFAOYSA-N 0 0 318.996 2.640 10 70 DFIERN Cn1cnc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cnc21 ZINC000160055753 197382476 /nfs/dbraw/zinc/38/24/76/197382476.db2.gz DMZQVEMJKJSJQC-UHFFFAOYSA-N 0 0 310.401 2.523 10 70 DFIERN C[C@H]1CCC[C@@H](CCNC(=O)c2cnc3c(c2)ncn3C)C1 ZINC000160528350 398970410 /nfs/dbraw/zinc/97/04/10/398970410.db2.gz QDIFQMGHRZKYGU-STQMWFEESA-N 0 0 300.406 2.915 10 70 DFIERN Brc1cc(Br)nc([C@H]2CCCOC2)n1 ZINC000160975784 398974578 /nfs/dbraw/zinc/97/45/78/398974578.db2.gz UYPDGPZRUJVMJX-LURJTMIESA-N 0 0 322.000 2.896 10 70 DFIERN NC(=O)[C@H](Br)c1ccc(Br)cc1F ZINC000218132090 398346001 /nfs/dbraw/zinc/34/60/01/398346001.db2.gz CODLKURUIRXOLM-SSDOTTSWSA-N 0 0 310.948 2.510 10 70 DFIERN CC(C)(C)OC(=O)N1CCN(c2ccc(N)c(Cl)c2)CC1 ZINC000218130074 398345894 /nfs/dbraw/zinc/34/58/94/398345894.db2.gz DAHHGOLPHPTCFF-UHFFFAOYSA-N 0 0 311.813 2.979 10 70 DFIERN O=C(N[C@@H]1CCOC2(CCCC2)C1)c1ncoc1[C@H]1CCCO1 ZINC000159790895 526935077 /nfs/dbraw/zinc/93/50/77/526935077.db2.gz GWLIBNSDSTYVTQ-CHWSQXEVSA-N 0 0 320.389 2.748 10 70 DFIERN Brc1cc(Br)nc(C[C@@H]2CCCO2)n1 ZINC000160961445 398974621 /nfs/dbraw/zinc/97/46/21/398974621.db2.gz VZKISBVYTZUZET-LURJTMIESA-N 0 0 322.000 2.723 10 70 DFIERN C[C@@H]1CCC[C@@H](CCNC(=O)c2cnc3c(c2)ncn3C)C1 ZINC000160528237 425984986 /nfs/dbraw/zinc/98/49/86/425984986.db2.gz QDIFQMGHRZKYGU-OLZOCXBDSA-N 0 0 300.406 2.915 10 70 DFIERN Cn1nccc1-c1nc(Cl)c(Br)c(Cl)n1 ZINC000159810846 398966608 /nfs/dbraw/zinc/96/66/08/398966608.db2.gz LWWNZPCCAFIZRR-UHFFFAOYSA-N 0 0 307.966 2.946 10 70 DFIERN NC(=O)[C@@H](Br)c1ccc(Br)cc1F ZINC000218132028 398345709 /nfs/dbraw/zinc/34/57/09/398345709.db2.gz CODLKURUIRXOLM-ZETCQYMHSA-N 0 0 310.948 2.510 10 70 DFIERN O=C(/C=C/c1ccco1)NC[C@H]1CCCN(c2nccs2)C1 ZINC000217627444 201520902 /nfs/dbraw/zinc/52/09/02/201520902.db2.gz NGGQFEYYQWEAKX-URWSZGRFSA-N 0 0 317.414 2.782 10 70 DFIERN CS(=O)(=O)OCCc1cc(Cl)ccc1Br ZINC000217979181 426564925 /nfs/dbraw/zinc/56/49/25/426564925.db2.gz YKUGPICJGXUCCW-UHFFFAOYSA-N 0 0 313.600 2.621 10 70 DFIERN COC(=O)c1cc(Cl)cc(I)c1F ZINC000160780757 398973208 /nfs/dbraw/zinc/97/32/08/398973208.db2.gz WBLTWJFYWSKQCE-UHFFFAOYSA-N 0 0 314.481 2.870 10 70 DFIERN O=S(=O)(Cl)Cc1ccc(Br)c(F)c1F ZINC000258633395 427335376 /nfs/dbraw/zinc/33/53/76/427335376.db2.gz GDRJOGCCTGGIBE-UHFFFAOYSA-N 0 0 305.527 2.796 10 70 DFIERN N#CCN(C1CCCC1)S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000160706177 269946724 /nfs/dbraw/zinc/94/67/24/269946724.db2.gz XSYGEBWVPWEAHX-UHFFFAOYSA-N 0 0 323.805 2.669 10 70 DFIERN O=C(N[C@H]1CCOC2(CCCC2)C1)c1ncoc1[C@@H]1CCCO1 ZINC000159791039 398966709 /nfs/dbraw/zinc/96/67/09/398966709.db2.gz GWLIBNSDSTYVTQ-STQMWFEESA-N 0 0 320.389 2.748 10 70 DFIERN CCOC(=O)c1cc(F)cc(I)c1F ZINC000160771518 398972754 /nfs/dbraw/zinc/97/27/54/398972754.db2.gz KOOXAKMAYFISKT-UHFFFAOYSA-N 0 0 312.053 2.746 10 70 DFIERN Brc1cc(Br)nc([C@@H]2CCCO2)n1 ZINC000160960498 398974733 /nfs/dbraw/zinc/97/47/33/398974733.db2.gz RLPNQRYHWKFWGA-YFKPBYRVSA-N 0 0 307.973 2.853 10 70 DFIERN